Experimental and Theoretical Studies of Calcium Fructoborate

Calcium fructoborate samples of composition Ca(C₆H₁₀O₆BO)₂·3.5H₂O were characterized by chemical analysis, infrared and Raman spectroscopy, and thermoanalytical (thermogravimetric and differential thermal analysis) data. Theoretical studies, using density functional theory, were made for seven diffe...

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Autores principales: Wagner, Claudia Cecilia, Ferraresi Curotto, Verónica, Pis Diez, Reinaldo, Baran, Enrique José
Formato: Articulo
Lenguaje:Inglés
Publicado: 2008
Materias:
Química
Ingeniería Química
Calcium fructoborate
Thermal behavior
IR spectra
Raman spectra
DFT calculations
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/134706
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-134706
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
Ingeniería Química
Calcium fructoborate
Thermal behavior
IR spectra
Raman spectra
DFT calculations
spellingShingle Química
Ingeniería Química
Calcium fructoborate
Thermal behavior
IR spectra
Raman spectra
DFT calculations
Wagner, Claudia Cecilia
Ferraresi Curotto, Verónica
Pis Diez, Reinaldo
Baran, Enrique José
Experimental and Theoretical Studies of Calcium Fructoborate
topic_facet Química
Ingeniería Química
Calcium fructoborate
Thermal behavior
IR spectra
Raman spectra
DFT calculations
description Calcium fructoborate samples of composition Ca(C₆H₁₀O₆BO)₂·3.5H₂O were characterized by chemical analysis, infrared and Raman spectroscopy, and thermoanalytical (thermogravimetric and differential thermal analysis) data. Theoretical studies, using density functional theory, were made for seven different structural models of the fructoborate moiety, and the most stable structure could be derived from these calculations. The results of the theoretical study also allow improving the assignment of the vibrational spectra of the compound.
format Articulo
Articulo
author Wagner, Claudia Cecilia
Ferraresi Curotto, Verónica
Pis Diez, Reinaldo
Baran, Enrique José
author_facet Wagner, Claudia Cecilia
Ferraresi Curotto, Verónica
Pis Diez, Reinaldo
Baran, Enrique José
author_sort Wagner, Claudia Cecilia
title Experimental and Theoretical Studies of Calcium Fructoborate
title_short Experimental and Theoretical Studies of Calcium Fructoborate
title_full Experimental and Theoretical Studies of Calcium Fructoborate
title_fullStr Experimental and Theoretical Studies of Calcium Fructoborate
title_full_unstemmed Experimental and Theoretical Studies of Calcium Fructoborate
title_sort experimental and theoretical studies of calcium fructoborate
publishDate 2008
url http://sedici.unlp.edu.ar/handle/10915/134706
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AT ferraresicurottoveronica experimentalandtheoreticalstudiesofcalciumfructoborate
AT pisdiezreinaldo experimentalandtheoreticalstudiesofcalciumfructoborate
AT baranenriquejose experimentalandtheoreticalstudiesofcalciumfructoborate
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